trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol

C8H13NO — CID 124512652

IUPACtrans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol
SMILESC#C[C@@]1(O)CCC[C@H](N)C1
InChIInChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2/t7-,8+/m0/s1
InChIKeyJTNKCPPDRFMMPB-JGVFFNPUSA-N
MW139.20 g/mol
LogP0.25
Rot. Bonds

About trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol

trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol (PubChem CID 124512652) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol
PubChem CID124512652
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Nametrans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol
SMILESC#C[C@@]1(O)CCC[C@H](N)C1
InChIInChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2/t7-,8+/m0/s1
InChIKeyJTNKCPPDRFMMPB-JGVFFNPUSA-N
XLogP0.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3R)-3-amino-1-ethynylcyclohexan-1-ol
CID 124512654
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
1-ethynylcyclohexan-1-ol;platinum(2+)
CID 23175181
3-amino-1-(trifluoromethyl)cyclohexan-1-ol
CID 50989727
cis-(1S,3S)-3-amino-1-ethylcyclohexan-1-ol
CID 97052724
3-amino-1-(cyclopentylmethyl)cyclohexan-1-ol
CID 80562099
2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
CID 175858950
1-ethynylcyclohexane-1,4-diol
CID 45079337
3-amino-1-[bromo(difluoro)methyl]cyclohexan-1-ol
CID 107140270
8-aminospiro[3.5]nonan-2-ol;hydrochloride
CID 170914723
3-aminocyclohexane-1,1-dicarboxylic acid
CID 139939403
3,3-difluorocyclohexan-1-amine;hydrochloride
CID 71711147

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol?
The IUPAC name of trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol (CID 124512652) is trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol is C#C[C@@]1(O)CCC[C@H](N)C1.
What is the InChIKey of trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol?
The InChIKey is JTNKCPPDRFMMPB-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2/t7-,8+/m0/s1.
What are the key properties of trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol?
trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol has a molecular weight of 139.20 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol is sourced from PubChem (CID 124512652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).